MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02823621

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

O(C(=O)c1ccccc1N)CC\C=C\CC

InChI:

InChI=1/C13H17NO2/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9H,2,7,10,14H2,1H3/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.304 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -3.02471	SlogP: 2.7819	Reactive groups: 0

Topological Properties
Globularity: 0.0322542	Sterimol/B1: 2.38289	Sterimol/B2: 3.53203	Sterimol/B3: 4.16055
Sterimol/B4: 5.03777	Sterimol/L: 16.4807

Surface and Volume Properties
Accessible surface: 487.509	Positive charged surface: 332.614	Negative charged surface: 154.895	Volume: 230.875
Hydrophobic surface: 367.751	Hydrophilic surface: 119.758

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.